Summary

IMPPAT Phytochemical identifier: IMPHY004478

Phytochemical name: 3-Hydroxy-1-methoxy-2-(methoxymethyl)anthracene-9,10-dione

Synonymous chemical names:
1-methoxy-2-methoxy-methyl-3-hydroxy-anthraquinone

External chemical identifiers:
CID:5319467, ChEMBL:CHEMBL3956907, SureChEMBL:SCHEMBL16226861

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Chemical structure information

SMILES:
COCc1c(O)cc2c(c1OC)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C17H14O5/c1-21-8-12-13(18)7-11-14(17(12)22-2)16(20)10-6-4-3-5-9(10)15(11)19/h3-7,18H,8H2,1-2H3

InChIKey:
NVVVVKLKMLQLMW-UHFFFAOYSA-N

DeepSMILES:
COCccO)cccc6OC)))C=O)ccC6=O))cccc6

Functional groups:
COC, cC(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.011

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Chemical structure download